[(3-{[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 514556
• 分子式: C27H29ClN4O2S
• 平均质量: 509.06276
• 单一同位素质量: 508.16997487
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CCC(Oc2cc(CN(Cc3ncsc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C27H29ClN4O2S/c1-18-24-13-20(28)6-7-25(24)30-26(18)27(33)32-10-8-22(9-11-32)34-23-5-3-4-19(12-23)14-31(2)15-21-16-35-17-29-21/h3-7,12-13,16-17,22,30H,8-11,14-15H2,1-2H3
• InChIKey: KSZPJFRZNBYCJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: 1-[3-({1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.403895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.42074
• LogD (pH = 7.4): 4.4137006
• Log P: 4.465813
• 摩尔折射率: 141.5655 cm^3
• 极化性: 55.159798 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7