3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide

• ChemBase编号: 776619
• 分子式: C25H39ClN4O2
• 平均质量: 463.05576
• 单一同位素质量: 462.27615419
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1cc(Cl)ccc1)CCC(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1cccc(c1)Cl)NCCN1CCOCC1
• InChI: InChI=1S/C25H39ClN4O2/c26-23-5-3-4-21(18-23)19-29-12-8-24(30-10-1-2-11-30)22(20-29)6-7-25(31)27-9-13-28-14-16-32-17-15-28/h3-5,18,22,24H,1-2,6-17,19-20H2,(H,27,31)/t22-,24+/m0/s1
• InChIKey: YPLGIKAZKGCKTI-LADGPHEKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-[(3-chlorophenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(morpholin-4-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-(3-chlorobenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]-N-[2-(4-morpholinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.646056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0653331
• LogD (pH = 7.4): -0.57612157
• Log P: 2.2163875
• 摩尔折射率: 131.4939 cm^3
• 极化性: 51.471214 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -1.74
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 9