N-cyclopropyl-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 324859
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H29N3O/c1-15-18-6-2-3-7-19(18)23-20(15)14-24-12-4-5-16(13-24)8-11-21(25)22-17-9-10-17/h2-3,6-7,16-17,23H,4-5,8-14H2,1H3,(H,22,25)
• InChIKey: XNAKHZFSUOIVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(3-methyl-1H-indol-2-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.912336
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.058593754
• LogD (pH = 7.4): 1.5599403
• Log P: 3.1133597
• 摩尔折射率: 102.017 cm^3
• 极化性: 40.71032 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.24
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6