N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 721581
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c1(cc(sc1)CN1CC(CNC(=O)c2cnccc2)CCC1)CN1CCCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C22H30N4OS/c27-22(20-6-3-7-23-13-20)24-12-18-5-4-10-26(14-18)16-21-11-19(17-28-21)15-25-8-1-2-9-25/h3,6-7,11,13,17-18H,1-2,4-5,8-10,12,14-16H2,(H,24,27)
• InChIKey: XNKSGCMOXJRGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-[(1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-3-piperidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4057214
• LogD (pH = 7.4): -0.02993263
• Log P: 2.3434021
• 摩尔折射率: 115.6327 cm^3
• 极化性: 44.196903 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.31
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7